\documentclass[aip,jcp,reprint,noshowkeys]{revtex4-1} \usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,mhchem,longtable} \usepackage{mathpazo,libertine} \usepackage[normalem]{ulem} \newcommand{\alert}[1]{\textcolor{red}{#1}} \definecolor{darkgreen}{RGB}{0, 180, 0} \newcommand{\beurk}[1]{\textcolor{darkgreen}{#1}} \newcommand{\trash}[1]{\textcolor{red}{\sout{#1}}} \usepackage{hyperref} \hypersetup{ colorlinks=true, linkcolor=blue, filecolor=blue, urlcolor=blue, citecolor=blue } \newcommand{\cdash}{\multicolumn{1}{c}{---}} \newcommand{\mc}{\multicolumn} \newcommand{\fnm}{\footnotemark} \newcommand{\fnt}{\footnotetext} \newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}} \newcommand{\mr}{\multirow} \newcommand{\SI}{\textcolor{blue}{supporting information}} \newcommand{\br}{\mathbf{r}} % energies \newcommand{\EHF}{E_\text{HF}} \newcommand{\Ec}{E_\text{c}} \newcommand{\EPT}{E_\text{PT2}} \newcommand{\EFCI}{E_\text{FCI}} \newcommand{\EsCI}{E_\text{sCI}} \newcommand{\EDMC}{E_\text{DMC}} \newcommand{\EexFCI}{E_\text{exFCI}} \newcommand{\EexDMC}{E_\text{exDMC}} \newcommand{\Ead}{\Delta E_\text{ad}} \newcommand{\ex}[4]{$^{#1}#2_{#3}^{#4}$} \newcommand{\ra}{\rightarrow} % units \newcommand{\IneV}[1]{#1 eV} \newcommand{\InAU}[1]{#1 a.u.} \newcommand{\InAA}[1]{#1 \AA} \newcommand{\pis}{\pi^\star} \newcommand{\si}{\sigma} \newcommand{\sis}{\sigma^\star} \newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France} \newcommand{\LCT}{Laboratoire de Chimie Th\'eorique, Universit\'e Pierre et Marie Curie, Sorbonne Universit\'e, CNRS, Paris, France} \begin{document} \title{G2 Atomization Energies With Chemical Accuracy} \author{Bath\'elemy Pradines} \affiliation{\LCPQ} \author{Anthony Scemama} \affiliation{\LCPQ} \author{Julien Toulouse} \affiliation{\LCT} \author{Pierre-Fran\c{c}ois Loos} \email[Corresponding author: ]{loos@irsamc.ups-tlse.fr} \affiliation{\LCPQ} \author{Emmanuel Giner} \affiliation{\LCT} \begin{abstract} \end{abstract} \maketitle %%%%%%%%%%%%%%%%%%%%%%%% \section{Introduction} %%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%% \section{Results} %%%%%%%%%%%%%%%%%%%%%%%% \subsection{The case of C$_2$ and the comparison with the F$_{12}$ methods.} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \begin{table*} \caption{Dissociation energy ($D_e$) in kcal/mol of the C$_2$ molecule computed using FCIQMC, CIPSI, FCIQMC+F$_{12}$, CIPSI+LDA$_{\rm HF}$ and CIPSI+LDA$_{\text{HF-FC}}$ (frozen core interaction and density) in the Dunnng cc-pVXZ (VXZ) basis sets.} \begin{ruledtabular} \begin{tabular}{lccccc} %\hline & FCIQMC & CIPSI & FCIQMC+F$_{12}$ & CIPSI+LDA$_{\text{HF}}$ & CIPSI+LDA${_\text{HF-FC}}$ \\ \hline V2Z & 130.0 & 132.0 & 142.3 & 141.9 & 140.9 \\ V3Z & 139.9 & 140.3 & 145.3 & 142.8 & 145.1 \\ V4Z & - & 143.6 & - & 145.8 & 146.3 \\ V5Z & - & 144.3 & - & 145.1 & 146.1 \\ %\hline & \multicolumn{5}{c}{Estimated exact} \\ & \multicolumn{5}{c}{ 146.9} \\ \end{tabular} \end{ruledtabular} \label{conv_He_table} \end{table*} % \bibliography{Ex-srDFT} \end{document}